2-chloro-4-[(4-chlorophenyl)methylamino]benzenecarbothioamide

C14H12Cl2N2S — CID 62947444

IUPAC2-chloro-4-[(4-chlorophenyl)methylamino]benzenecarbothioamide
SMILESNC(=S)c1ccc(NCc2ccc(Cl)cc2)cc1Cl
InChIInChI=1S/C14H12Cl2N2S/c15-10-3-1-9(2-4-10)8-18-11-5-6-12(14(17)19)13(16)7-11/h1-7,18H,8H2,(H2,17,19)
InChIKeyFLRYHPNOTXNARL-UHFFFAOYSA-N
MW311.24 g/mol
LogP4.24
Rot. Bonds4

About 2-chloro-4-[(4-chlorophenyl)methylamino]benzenecarbothioamide

2-chloro-4-[(4-chlorophenyl)methylamino]benzenecarbothioamide (PubChem CID 62947444) has the molecular formula C14H12Cl2N2S and a molecular weight of 311.24 g/mol. Its IUPAC name is 2-chloro-4-[(4-chlorophenyl)methylamino]benzenecarbothioamide.

Molecular Properties

Compound Name2-chloro-4-[(4-chlorophenyl)methylamino]benzenecarbothioamide
PubChem CID62947444
Molecular FormulaC14H12Cl2N2S
Molecular Weight311.24 g/mol
Exact Mass310.01
IUPAC Name2-chloro-4-[(4-chlorophenyl)methylamino]benzenecarbothioamide
SMILESNC(=S)c1ccc(NCc2ccc(Cl)cc2)cc1Cl
InChIInChI=1S/C14H12Cl2N2S/c15-10-3-1-9(2-4-10)8-18-11-5-6-12(14(17)19)13(16)7-11/h1-7,18H,8H2,(H2,17,19)
InChIKeyFLRYHPNOTXNARL-UHFFFAOYSA-N
XLogP4.24
TPSA38.05 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.24
LogP ≤ 54.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

2-chloro-4-[2-(4-chlorophenyl)ethylamino]benzenecarbothioamide
CID 62947787
2-chloro-4-(thiophen-3-ylmethylamino)benzenecarbothioamide
CID 63243385
2-chloro-4-(3,3,3-trifluoropropylamino)benzenecarbothioamide
CID 63226817
2-chloro-4-(2-methylpropylamino)benzenecarbothioamide
CID 62948609
2-chloro-4-[[4-(difluoromethyl)phenyl]methylamino]benzamide
CID 115523744
2-chloro-4-[(4-methylsulfanylphenyl)methylamino]benzamide
CID 43736377
2-methyl-4-[(4-methylphenyl)methylamino]benzenecarbothioamide
CID 81278781
2-[(4-bromophenyl)methylamino]-4-chlorobenzenecarbothioamide
CID 63082341
3-[(4-chlorophenyl)methylamino]pyridazine-4-carbothioamide
CID 80512063
2-(4-carbamothioyl-3-chloroanilino)ethylurea
CID 83121142
2-chloro-4-(5,5,5-trifluoropentylamino)benzenecarbothioamide
CID 115519923
2-chloro-4-(cyclobutylmethylamino)benzenecarbothioamide
CID 62947448

Frequently Asked Questions

What is the IUPAC name of 2-chloro-4-[(4-chlorophenyl)methylamino]benzenecarbothioamide?
The IUPAC name of 2-chloro-4-[(4-chlorophenyl)methylamino]benzenecarbothioamide (CID 62947444) is 2-chloro-4-[(4-chlorophenyl)methylamino]benzenecarbothioamide.
What is the SMILES notation for 2-chloro-4-[(4-chlorophenyl)methylamino]benzenecarbothioamide?
The canonical SMILES for 2-chloro-4-[(4-chlorophenyl)methylamino]benzenecarbothioamide is NC(=S)c1ccc(NCc2ccc(Cl)cc2)cc1Cl.
What is the InChIKey of 2-chloro-4-[(4-chlorophenyl)methylamino]benzenecarbothioamide?
The InChIKey is FLRYHPNOTXNARL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12Cl2N2S/c15-10-3-1-9(2-4-10)8-18-11-5-6-12(14(17)19)13(16)7-11/h1-7,18H,8H2,(H2,17,19).
What are the key properties of 2-chloro-4-[(4-chlorophenyl)methylamino]benzenecarbothioamide?
2-chloro-4-[(4-chlorophenyl)methylamino]benzenecarbothioamide has a molecular weight of 311.24 g/mol, XLogP of 4.24, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-4-[(4-chlorophenyl)methylamino]benzenecarbothioamide is sourced from PubChem (CID 62947444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).